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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
27-Aug-2021 | /Model_System/Models Cu | Vidal López, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jul 31 2018 12:28:05) complex | Geometry optimization | DFT | - | -2.56470513; eV | ||||
27-Aug-2021 | /CO2 TS7 | Vidal López, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 28 2018 16:43:27) complex | Geometry optimization | DFT | - | -270.39418574; eV | ||||
27-Aug-2021 | /RWGS TS8 | Vidal López, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 28 2018 16:43:27) complex | Geometry optimization | DFT | - | -254.08512893; eV | ||||
27-Aug-2021 | /CO2 9 | Vidal López, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 28 2018 16:43:27) complex | Geometry optimization | DFT | - | -270.74325297; eV | ||||
27-Aug-2021 | /CO2 8 | Vidal López, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 28 2018 16:43:27) complex | Geometry optimization | DFT | - | -270.98315417; eV | ||||
27-Aug-2021 | /RWGS 11 | Vidal López, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 28 2018 16:43:27) complex | Geometry optimization | DFT | - | -254.07771660; eV | ||||
27-Aug-2021 | /CO2 10 | Vidal López, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 28 2018 16:43:27) complex | Geometry optimization | DFT | - | -242.09870640; eV | ||||
27-Aug-2021 | /RWGS TS11 | Vidal López, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 28 2018 16:43:27) complex | Geometry optimization | DFT | - | -248.06288302; eV | ||||
27-Aug-2021 | /RWGS 17 | Vidal López, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 28 2018 16:43:27) complex | Geometry optimization | DFT | - | -248.93699492; eV | ||||
27-Aug-2021 | /RWGS 18 | Vidal López, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 28 2018 16:43:27) complex | Geometry optimization | DFT | - | -235.44832928; eV |
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